REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ck4_1_K DATA FIRST_RESID 2 DATA SEQUENCE KVKQLEDVVE ELLSVNYHLE NVVARLKKLV GER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.602 176.600 0.002 0.000 0.988 2 K CA 0.000 56.288 56.287 0.002 0.000 0.838 2 K CB 0.000 32.501 32.500 0.002 0.000 1.064 3 V N 2.753 122.668 119.914 0.002 0.000 2.295 3 V HA -0.224 3.896 4.120 0.000 0.000 0.246 3 V C 2.267 178.362 176.094 0.003 0.000 1.049 3 V CA 2.406 64.708 62.300 0.002 0.000 1.024 3 V CB -0.353 31.471 31.823 0.002 0.000 0.648 3 V HN 0.350 nan 8.190 nan 0.000 0.447 4 K N -0.560 119.841 120.400 0.002 0.000 2.063 4 K HA -0.247 4.074 4.320 0.000 0.000 0.208 4 K C 2.255 178.857 176.600 0.003 0.000 1.048 4 K CA 1.618 57.907 56.287 0.002 0.000 0.928 4 K CB -0.113 32.388 32.500 0.002 0.000 0.713 4 K HN 0.402 nan 8.250 nan 0.000 0.442 5 Q N 0.589 120.391 119.800 0.003 0.000 2.079 5 Q HA -0.119 4.221 4.340 0.000 0.000 0.200 5 Q C 2.304 178.307 176.000 0.005 0.000 0.974 5 Q CA 1.168 56.973 55.803 0.004 0.000 0.840 5 Q CB -0.199 28.541 28.738 0.004 0.000 0.898 5 Q HN 0.407 nan 8.270 nan 0.000 0.430 6 L N 0.651 121.877 121.223 0.004 0.000 2.083 6 L HA -0.184 4.156 4.340 0.000 0.000 0.209 6 L C 2.277 179.150 176.870 0.006 0.000 1.083 6 L CA 1.060 55.903 54.840 0.005 0.000 0.752 6 L CB -0.292 41.770 42.059 0.005 0.000 0.899 6 L HN 0.260 nan 8.230 nan 0.000 0.433 7 E N -0.148 120.055 120.200 0.005 0.000 2.110 7 E HA -0.277 4.073 4.350 0.000 0.000 0.193 7 E C 1.615 178.218 176.600 0.006 0.000 0.988 7 E CA 1.559 57.961 56.400 0.005 0.000 0.804 7 E CB -0.025 29.677 29.700 0.003 0.000 0.745 7 E HN 0.435 nan 8.360 nan 0.000 0.458 8 D N -0.307 120.097 120.400 0.006 0.000 2.183 8 D HA -0.106 4.534 4.640 0.000 0.000 0.203 8 D C 1.816 178.122 176.300 0.010 0.000 0.969 8 D CA 0.464 54.468 54.000 0.007 0.000 0.842 8 D CB 0.297 41.101 40.800 0.006 0.000 0.957 8 D HN -0.074 nan 8.370 nan 0.000 0.484 9 V N -0.307 119.613 119.914 0.010 0.000 2.295 9 V HA -0.214 3.906 4.120 0.000 0.000 0.246 9 V C 2.497 178.600 176.094 0.015 0.000 1.049 9 V CA 1.186 63.493 62.300 0.013 0.000 1.024 9 V CB -0.346 31.484 31.823 0.011 0.000 0.648 9 V HN 0.153 nan 8.190 nan 0.000 0.447 10 V N 0.028 119.950 119.914 0.012 0.000 2.255 10 V HA -0.337 3.783 4.120 0.000 0.000 0.247 10 V C 2.475 178.578 176.094 0.016 0.000 1.051 10 V CA 2.505 64.813 62.300 0.014 0.000 1.018 10 V CB -0.640 31.189 31.823 0.010 0.000 0.641 10 V HN 0.710 nan 8.190 nan 0.000 0.445 11 E N 0.029 120.236 120.200 0.013 0.000 2.085 11 E HA -0.324 4.026 4.350 0.000 0.000 0.194 11 E C 2.222 178.834 176.600 0.020 0.000 0.994 11 E CA 1.957 58.364 56.400 0.012 0.000 0.801 11 E CB -0.114 29.590 29.700 0.006 0.000 0.743 11 E HN 0.729 nan 8.360 nan 0.000 0.453 12 E N -0.060 120.154 120.200 0.024 0.000 2.152 12 E HA -0.106 4.245 4.350 0.000 0.000 0.192 12 E C 2.183 178.813 176.600 0.049 0.000 0.983 12 E CA 0.471 56.893 56.400 0.036 0.000 0.818 12 E CB 0.035 29.754 29.700 0.032 0.000 0.758 12 E HN 0.321 nan 8.360 nan 0.000 0.467 13 L N 0.413 121.660 121.223 0.039 0.000 2.141 13 L HA -0.147 4.193 4.340 0.000 0.000 0.209 13 L C 2.351 179.251 176.870 0.050 0.000 1.094 13 L CA 0.627 55.493 54.840 0.043 0.000 0.763 13 L CB -0.248 41.830 42.059 0.030 0.000 0.908 13 L HN 0.264 nan 8.230 nan 0.000 0.437 14 L N -1.035 120.214 121.223 0.043 0.000 2.083 14 L HA -0.202 4.138 4.340 0.000 0.000 0.209 14 L C 2.703 179.614 176.870 0.068 0.000 1.083 14 L CA 1.032 55.901 54.840 0.047 0.000 0.752 14 L CB -0.394 41.683 42.059 0.030 0.000 0.899 14 L HN 0.198 nan 8.230 nan 0.000 0.433 15 S N -0.642 115.096 115.700 0.063 0.000 2.368 15 S HA -0.156 4.314 4.470 0.000 0.000 0.225 15 S C 2.005 176.714 174.600 0.181 0.000 1.030 15 S CA 1.202 59.450 58.200 0.078 0.000 0.999 15 S CB -0.200 63.050 63.200 0.084 0.000 0.844 15 S HN 0.172 nan 8.310 nan 0.000 0.459 16 V N 2.991 123.009 119.914 0.174 0.000 2.343 16 V HA -0.184 3.936 4.120 0.000 0.000 0.247 16 V C 2.396 178.583 176.094 0.154 0.000 1.051 16 V CA 1.638 64.050 62.300 0.188 0.000 1.036 16 V CB -0.764 31.123 31.823 0.106 0.000 0.654 16 V HN 0.584 nan 8.190 nan 0.000 0.451 17 N N -0.409 118.354 118.700 0.104 0.000 2.069 17 N HA -0.280 4.460 4.740 0.000 0.000 0.191 17 N C 2.067 177.613 175.510 0.059 0.000 1.031 17 N CA 2.263 55.355 53.050 0.069 0.000 0.852 17 N CB -0.249 38.270 38.487 0.054 0.000 1.018 17 N HN 0.615 nan 8.380 nan 0.000 0.423 18 Y N 1.251 121.535 120.300 -0.027 0.000 2.128 18 Y HA -0.242 4.308 4.550 0.000 0.000 0.284 18 Y C 2.651 178.513 175.900 -0.063 0.000 1.154 18 Y CA 1.893 59.946 58.100 -0.079 0.000 1.149 18 Y CB -0.563 37.802 38.460 -0.159 0.000 0.976 18 Y HN 0.252 nan 8.280 nan 0.000 0.505 19 H N -0.061 119.105 119.070 0.160 0.000 2.353 19 H HA -0.141 4.415 4.556 0.000 0.000 0.300 19 H C 2.404 177.707 175.328 -0.042 0.000 1.090 19 H CA 2.007 58.108 56.048 0.087 0.000 1.327 19 H CB -0.427 29.403 29.762 0.113 0.000 1.383 19 H HN 0.400 nan 8.280 nan 0.000 0.508 20 L N 0.624 121.903 121.223 0.094 0.000 2.056 20 L HA -0.133 4.207 4.340 0.000 0.000 0.207 20 L C 2.559 179.402 176.870 -0.044 0.000 1.078 20 L CA 0.945 55.799 54.840 0.024 0.000 0.749 20 L CB -0.205 41.870 42.059 0.027 0.000 0.901 20 L HN 0.185 nan 8.230 nan 0.000 0.433 21 E N -0.056 120.082 120.200 -0.103 0.000 2.118 21 E HA -0.251 4.099 4.350 0.000 0.000 0.195 21 E C 1.803 178.291 176.600 -0.187 0.000 0.992 21 E CA 1.023 57.335 56.400 -0.148 0.000 0.804 21 E CB -0.379 29.207 29.700 -0.190 0.000 0.741 21 E HN 0.533 nan 8.360 nan 0.000 0.458 22 N N 0.741 119.279 118.700 -0.271 0.000 2.142 22 N HA -0.123 4.617 4.740 0.000 0.000 0.186 22 N C 1.941 177.400 175.510 -0.085 0.000 1.023 22 N CA 1.010 53.927 53.050 -0.222 0.000 0.852 22 N CB 0.263 38.599 38.487 -0.251 0.000 0.998 22 N HN -0.037 nan 8.380 nan 0.000 0.424 23 V N 0.952 120.840 119.914 -0.044 0.000 2.358 23 V HA -0.156 3.964 4.120 0.000 0.000 0.246 23 V C 2.484 178.563 176.094 -0.025 0.000 1.047 23 V CA 0.980 63.271 62.300 -0.015 0.000 1.035 23 V CB -0.318 31.506 31.823 0.002 0.000 0.658 23 V HN 0.121 nan 8.190 nan 0.000 0.452 24 V N 0.493 120.386 119.914 -0.035 0.000 2.332 24 V HA -0.299 3.821 4.120 0.000 0.000 0.248 24 V C 2.723 178.796 176.094 -0.034 0.000 1.055 24 V CA 2.161 64.442 62.300 -0.032 0.000 1.038 24 V CB -1.166 30.636 31.823 -0.035 0.000 0.651 24 V HN 0.568 nan 8.190 nan 0.000 0.450 25 A N -0.122 122.669 122.820 -0.049 0.000 1.902 25 A HA -0.229 4.091 4.320 0.000 0.000 0.217 25 A C 2.367 179.935 177.584 -0.027 0.000 1.181 25 A CA 1.847 53.859 52.037 -0.042 0.000 0.623 25 A CB -0.494 18.470 19.000 -0.060 0.000 0.818 25 A HN 0.525 nan 8.150 nan 0.000 0.443 26 R N -0.600 119.886 120.500 -0.024 0.000 2.083 26 R HA -0.092 4.248 4.340 0.000 0.000 0.237 26 R C 2.080 178.375 176.300 -0.010 0.000 1.137 26 R CA 1.628 57.721 56.100 -0.012 0.000 0.951 26 R CB -0.580 29.717 30.300 -0.005 0.000 0.851 26 R HN 0.506 nan 8.270 nan 0.000 0.434 27 L N 0.739 121.955 121.223 -0.011 0.000 2.056 27 L HA -0.162 4.178 4.340 0.000 0.000 0.207 27 L C 2.428 179.292 176.870 -0.009 0.000 1.078 27 L CA 1.376 56.211 54.840 -0.009 0.000 0.749 27 L CB -0.335 41.719 42.059 -0.009 0.000 0.901 27 L HN 0.140 nan 8.230 nan 0.000 0.433 28 K N 0.208 120.600 120.400 -0.013 0.000 2.063 28 K HA -0.249 4.071 4.320 0.000 0.000 0.208 28 K C 2.183 178.778 176.600 -0.009 0.000 1.048 28 K CA 1.459 57.739 56.287 -0.012 0.000 0.928 28 K CB -0.121 32.370 32.500 -0.015 0.000 0.713 28 K HN 0.164 nan 8.250 nan 0.000 0.442 29 K N 0.935 121.329 120.400 -0.009 0.000 2.097 29 K HA -0.157 4.163 4.320 0.000 0.000 0.206 29 K C 2.112 178.709 176.600 -0.005 0.000 1.049 29 K CA 0.865 57.148 56.287 -0.007 0.000 0.933 29 K CB -0.053 32.443 32.500 -0.006 0.000 0.717 29 K HN -0.023 nan 8.250 nan 0.000 0.442 30 L N 0.779 121.999 121.223 -0.005 0.000 2.093 30 L HA -0.099 4.241 4.340 0.000 0.000 0.208 30 L C 1.881 178.749 176.870 -0.003 0.000 1.085 30 L CA 1.469 56.307 54.840 -0.003 0.000 0.755 30 L CB -0.134 41.923 42.059 -0.003 0.000 0.904 30 L HN 0.188 nan 8.230 nan 0.000 0.435 31 V N -3.162 116.749 119.914 -0.004 0.000 3.649 31 V HA 0.477 4.597 4.120 0.000 0.000 0.275 31 V C 1.372 177.464 176.094 -0.004 0.000 1.281 31 V CA 0.341 62.639 62.300 -0.004 0.000 1.143 31 V CB -0.735 31.085 31.823 -0.004 0.000 0.892 31 V HN 0.565 nan 8.190 nan 0.000 0.441 32 G N 0.455 109.252 108.800 -0.004 0.000 2.160 32 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 32 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 32 G C -0.039 174.858 174.900 -0.005 0.000 1.022 32 G CA 0.529 45.626 45.100 -0.004 0.000 0.741 32 G HN 0.904 nan 8.290 nan 0.000 0.508 33 E N 0.082 120.279 120.200 -0.006 0.000 2.204 33 E HA 0.610 4.960 4.350 0.000 0.000 0.276 33 E C 1.068 177.664 176.600 -0.007 0.000 0.974 33 E CA -1.141 55.255 56.400 -0.006 0.000 0.815 33 E CB 0.854 30.549 29.700 -0.007 0.000 1.119 33 E HN 0.361 nan 8.360 nan 0.000 0.393 34 R N 0.000 120.496 120.500 -0.007 0.000 2.786 34 R HA 0.000 4.340 4.340 0.000 0.000 0.208 34 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 34 R CB 0.000 30.297 30.300 -0.006 0.000 0.687 34 R HN 0.000 nan 8.270 nan 0.000 0.535